種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC(C)(C)C(C(n1cncn1)=[C@H]c2ccc(cc2)Cl)O |
InChI | InChI | 1.03 | InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1 |
InChIKey | InChI | 1.03 | YNWVFADWVLCOPU-MAUPQMMJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[C@H](O)\C(=C/c1ccc(Cl)cc1)n2cncn2 |
SMILES | CACTVS | 3.385 | CC(C)(C)[CH](O)C(=Cc1ccc(Cl)cc1)n2cncn2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)[C@@H](/C(=C\c1ccc(cc1)Cl)/n2cncn2)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)C(C(=Cc1ccc(cc1)Cl)n2cncn2)O |